Returned CompoundSeries to schema; no longer has methods for update

Best that we leave schemas as immutable objects, where possible, especially given #167
choderalab · Jan 17, 2022 · db17b38 · db17b38
1 parent 56a50f1
commit db17b38
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Showing 6 changed files with 7 additions and 312 deletions.
diff --git a/fah_xchem/analysis/__init__.py b/fah_xchem/analysis/__init__.py
@@ -11,6 +11,7 @@
 from ..fah_utils import list_results
 from ..schema import (
     AnalysisConfig,
+    CompoundSeries,
     CompoundSeriesAnalysis,
     CompoundMicrostate,
     FahConfig,
@@ -24,7 +25,6 @@
     FragalysisConfig,
     RunStatus,
 )
-from ..compute import CompoundSeries
 from .constants import KT_KCALMOL
 from .diffnet import combine_free_energies, pIC50_to_DG
 from .exceptions import AnalysisError, DataValidationError

diff --git a/fah_xchem/app.py b/fah_xchem/app.py
diff --git a/fah_xchem/compute/__init__.py b/fah_xchem/compute/__init__.py
diff --git a/fah_xchem/compute/compound_series.py b/fah_xchem/compute/compound_series.py
diff --git a/fah_xchem/schema.py b/fah_xchem/schema.py
@@ -145,6 +145,12 @@ class Transformation(Model):
     final_microstate: CompoundMicrostate
 
 
+class CompoundSeries(Model):
+    metadata: CompoundSeriesMetadata
+    compounds: List[Compound]
+    transformations: List[Transformation]
+
+
 class DataPath(Model):
     path: str
     clone: int

diff --git a/fah_xchem/tests/test_fah_xchem.py b/fah_xchem/tests/test_fah_xchem.py
@@ -6,7 +6,6 @@
 import pytest
 import sys
 from fah_xchem.schema import *
-from fah_xchem.compute import CompoundSeries
 
 
 @pytest.fixture